[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate

C23H32O5 — CID 70991670

IUPAC[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate
SMILESCCOC(=O)O/C(=C(/C(C)=O)c1cc(C)ccc1C)C1(C)CCC(OC)CC1
InChIInChI=1S/C23H32O5/c1-7-27-22(25)28-21(23(5)12-10-18(26-6)11-13-23)20(17(4)24)19-14-15(2)8-9-16(19)3/h8-9,14,18H,7,10-13H2,1-6H3/b21-20-
InChIKeyZCVBCXMFIQFSOI-MRCUWXFGSA-N
MW388.50 g/mol
LogP5.37
Rot. Bonds6

About [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate

[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate (PubChem CID 70991670) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate
PubChem CID70991670
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate
SMILESCCOC(=O)O/C(=C(/C(C)=O)c1cc(C)ccc1C)C1(C)CCC(OC)CC1
InChIInChI=1S/C23H32O5/c1-7-27-22(25)28-21(23(5)12-10-18(26-6)11-13-23)20(17(4)24)19-14-15(2)8-9-16(19)3/h8-9,14,18H,7,10-13H2,1-6H3/b21-20-
InChIKeyZCVBCXMFIQFSOI-MRCUWXFGSA-N
XLogP5.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(Z)-2-(2,5-dimethylphenyl)-1-(ethoxymethoxy)prop-1-enyl]-4-methoxycyclohexyl]formamide
CID 143485121
[3-amino-1-(4-methoxy-1-methylcyclohexyl)-3-oxo-2-(1,3,6-trimethylcyclohexa-2,4-dien-1-yl)prop-1-enyl] ethyl carbonate
CID 123976340
(5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone
CID 163620031
[4-(2,5-dimethylphenyl)-9-methoxy-3-oxa-1-azaspiro[5.5]undec-4-en-5-yl] ethyl carbonate
CID 71079165
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate;ethane
CID 143608016
2-(2,5-dimethylphenyl)-N-(4-methoxy-1-methylcyclohexyl)acetamide
CID 130242276
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-1-yl] ethyl carbonate
CID 91612500
ethyl 3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-ene-4-carboxylate
CID 142775888
1-(2,5-dimethylphenyl)-4-methoxycyclohexan-1-ol
CID 113414594
(2,5-dimethylphenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 116750353
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55315017

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate?
The IUPAC name of [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate (CID 70991670) is [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate.
What is the SMILES notation for [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate?
The canonical SMILES for [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate is CCOC(=O)O/C(=C(/C(C)=O)c1cc(C)ccc1C)C1(C)CCC(OC)CC1.
What is the InChIKey of [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate?
The InChIKey is ZCVBCXMFIQFSOI-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H32O5/c1-7-27-22(25)28-21(23(5)12-10-18(26-6)11-13-23)20(17(4)24)19-14-15(2)8-9-16(19)3/h8-9,14,18H,7,10-13H2,1-6H3/b21-20-.
What are the key properties of [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate?
[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate has a molecular weight of 388.50 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate is sourced from PubChem (CID 70991670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).